N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

C16H29N5 — CID 56701931

IUPACN-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
SMILESCCCn1cnnc1CNC1CCC2(CCNCC2)CC1
InChIInChI=1S/C16H29N5/c1-2-11-21-13-19-20-15(21)12-18-14-3-5-16(6-4-14)7-9-17-10-8-16/h13-14,17-18H,2-12H2,1H3
InChIKeyGIBMSZTZJYWNHN-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.09
Rot. Bonds5

About N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine

N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine (PubChem CID 56701931) has the molecular formula C16H29N5 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound NameN-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
PubChem CID56701931
Molecular FormulaC16H29N5
Molecular Weight291.44 g/mol
Exact Mass291.24
IUPAC NameN-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine
SMILESCCCn1cnnc1CNC1CCC2(CCNCC2)CC1
InChIInChI=1S/C16H29N5/c1-2-11-21-13-19-20-15(21)12-18-14-3-5-16(6-4-14)7-9-17-10-8-16/h13-14,17-18H,2-12H2,1H3
InChIKeyGIBMSZTZJYWNHN-UHFFFAOYSA-N
XLogP2.09
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
The IUPAC name of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine (CID 56701931) is N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine.
What is the SMILES notation for N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
The canonical SMILES for N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine is CCCn1cnnc1CNC1CCC2(CCNCC2)CC1.
What is the InChIKey of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
The InChIKey is GIBMSZTZJYWNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5/c1-2-11-21-13-19-20-15(21)12-18-14-3-5-16(6-4-14)7-9-17-10-8-16/h13-14,17-18H,2-12H2,1H3.
What are the key properties of N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine?
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine has a molecular weight of 291.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-azaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 56701931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).