7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H16ClN5O — CID 115363669

IUPAC7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCC3(CCl)CCCC3)ncn12
InChIInChI=1S/C12H16ClN5O/c13-6-12(3-1-2-4-12)7-14-9-5-10-16-17-11(19)18(10)8-15-9/h5,8,14H,1-4,6-7H2,(H,17,19)
InChIKeyFMKBTHCWIGTRRI-UHFFFAOYSA-N
MW281.75 g/mol
LogP1.63
Rot. Bonds4

About 7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 115363669) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID115363669
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCC3(CCl)CCCC3)ncn12
InChIInChI=1S/C12H16ClN5O/c13-6-12(3-1-2-4-12)7-14-9-5-10-16-17-11(19)18(10)8-15-9/h5,8,14H,1-4,6-7H2,(H,17,19)
InChIKeyFMKBTHCWIGTRRI-UHFFFAOYSA-N
XLogP1.63
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(ethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281523
7-(2-fluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 130504227
7-(1-chloropropan-2-ylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281382
7-(2-methylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66284455
7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281918
7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281581
7-[2-(4-methylpiperazin-1-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66282891
7-(2-pyrrolidin-2-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 114794454
7-[(4-methylpiperidin-4-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 114697211
N,N-dimethyl-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]ethanesulfonamide
CID 106339179
7-(2,3-dihydro-1H-isoindol-5-ylmethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 105357934
7-[[1-(aminomethyl)cyclopentyl]methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 115366008

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 115363669) is 7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCC3(CCl)CCCC3)ncn12.
What is the InChIKey of 7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is FMKBTHCWIGTRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c13-6-12(3-1-2-4-12)7-14-9-5-10-16-17-11(19)18(10)8-15-9/h5,8,14H,1-4,6-7H2,(H,17,19).
What are the key properties of 7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 281.75 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 115363669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).