1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea

C14H19N5O2 — CID 91910732

IUPAC1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
SMILESCc1nnc2n1CCC(NC(=O)NCc1ccco1)CC2
InChIInChI=1S/C14H19N5O2/c1-10-17-18-13-5-4-11(6-7-19(10)13)16-14(20)15-9-12-3-2-8-21-12/h2-3,8,11H,4-7,9H2,1H3,(H2,15,16,20)
InChIKeyZXANCIAJYUOZNN-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.38
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea

1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea (PubChem CID 91910732) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
PubChem CID91910732
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
SMILESCc1nnc2n1CCC(NC(=O)NCc1ccco1)CC2
InChIInChI=1S/C14H19N5O2/c1-10-17-18-13-5-4-11(6-7-19(10)13)16-14(20)15-9-12-3-2-8-21-12/h2-3,8,11H,4-7,9H2,1H3,(H2,15,16,20)
InChIKeyZXANCIAJYUOZNN-UHFFFAOYSA-N
XLogP1.38
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea with MolForge

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Related Compounds

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CID 128975594
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CID 117235907
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1-(2,3-dihydro-1H-inden-1-yl)-3-(furan-2-ylmethyl)urea
CID 47127905
1-[(3S)-1-[(6-ethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]-3-(furan-2-ylmethyl)urea
CID 95107286
1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(furan-2-ylmethyl)urea
CID 45198219
1-(1-cyclopropyl-2-oxopyrrolidin-3-yl)-3-(furan-2-ylmethyl)urea
CID 71909131
N,3-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-amine;hydrochloride
CID 146064722
1-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea
CID 154797862
4-N-cyclopropyl-1-N-(furan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144668
N-(furan-2-ylmethyl)-2-[4-(prop-2-enylcarbamoylamino)piperidin-1-yl]benzamide
CID 42848440
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine
CID 111491382

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea (CID 91910732) is 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea is Cc1nnc2n1CCC(NC(=O)NCc1ccco1)CC2.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The InChIKey is ZXANCIAJYUOZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-10-17-18-13-5-4-11(6-7-19(10)13)16-14(20)15-9-12-3-2-8-21-12/h2-3,8,11H,4-7,9H2,1H3,(H2,15,16,20).
What are the key properties of 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea has a molecular weight of 289.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea is sourced from PubChem (CID 91910732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).