(3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol

C14H21ClN6O — CID 129485492

IUPAC(3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
SMILESCC(C)n1cc([C@]2(O)CCN(Cc3ncc(Cl)n3C)C2)nn1
InChIInChI=1S/C14H21ClN6O/c1-10(2)21-7-11(17-18-21)14(22)4-5-20(9-14)8-13-16-6-12(15)19(13)3/h6-7,10,22H,4-5,8-9H2,1-3H3/t14-/m0/s1
InChIKeyFSYMMGMLGIOICH-AWEZNQCLSA-N
MW324.82 g/mol
LogP1.34
Rot. Bonds4

About (3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol

(3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol (PubChem CID 129485492) has the molecular formula C14H21ClN6O and a molecular weight of 324.82 g/mol. Its IUPAC name is (3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
PubChem CID129485492
Molecular FormulaC14H21ClN6O
Molecular Weight324.82 g/mol
Exact Mass324.15
IUPAC Name(3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
SMILESCC(C)n1cc([C@]2(O)CCN(Cc3ncc(Cl)n3C)C2)nn1
InChIInChI=1S/C14H21ClN6O/c1-10(2)21-7-11(17-18-21)14(22)4-5-20(9-14)8-13-16-6-12(15)19(13)3/h6-7,10,22H,4-5,8-9H2,1-3H3/t14-/m0/s1
InChIKeyFSYMMGMLGIOICH-AWEZNQCLSA-N
XLogP1.34
TPSA72.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 129485493
1-[(5-chloro-2-fluorophenyl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 154756770
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 128979187
(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 129484561
(3S)-1-(2-phenoxyethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 129482810
(3R)-1-[(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 129486298
1-[(2-ethylpyrazol-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 128978796
(3R)-1-[(2-ethylpyrazol-3-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 129486181
1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 128979150
1-(imidazo[1,2-a]pyridin-5-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 154756773
(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol
CID 129482534
(3S)-1-(1H-imidazol-5-ylmethyl)-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
CID 129483645

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol (CID 129485492) is (3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol is CC(C)n1cc([C@]2(O)CCN(Cc3ncc(Cl)n3C)C2)nn1.
What is the InChIKey of (3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
The InChIKey is FSYMMGMLGIOICH-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21ClN6O/c1-10(2)21-7-11(17-18-21)14(22)4-5-20(9-14)8-13-16-6-12(15)19(13)3/h6-7,10,22H,4-5,8-9H2,1-3H3/t14-/m0/s1.
What are the key properties of (3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol?
(3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol has a molecular weight of 324.82 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(1-propan-2-yltriazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 129485492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).